[4-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 4-tert-butylbenzoate

C27H29N3O3S — CID 3760618

IUPAC[4-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 4-tert-butylbenzoate
SMILESCN1CCc2c(sc3c2C(=O)NC(c2ccc(OC(=O)c4ccc(C(C)(C)C)cc4)cc2)N3)C1
InChIInChI=1S/C27H29N3O3S/c1-27(2,3)18-9-5-17(6-10-18)26(32)33-19-11-7-16(8-12-19)23-28-24(31)22-20-13-14-30(4)15-21(20)34-25(22)29-23/h5-12,23,29H,13-15H2,1-4H3,(H,28,31)
InChIKeyLEWTUXVHNKDUEH-UHFFFAOYSA-N
MW475.61 g/mol
LogP5.11
Rot. Bonds3

About [4-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 4-tert-butylbenzoate

[4-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 4-tert-butylbenzoate (PubChem CID 3760618) has the molecular formula C27H29N3O3S and a molecular weight of 475.61 g/mol. Its IUPAC name is [4-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 4-tert-butylbenzoate.

Molecular Properties

Compound Name[4-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 4-tert-butylbenzoate
PubChem CID3760618
Molecular FormulaC27H29N3O3S
Molecular Weight475.61 g/mol
Exact Mass475.19
IUPAC Name[4-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 4-tert-butylbenzoate
SMILESCN1CCc2c(sc3c2C(=O)NC(c2ccc(OC(=O)c4ccc(C(C)(C)C)cc4)cc2)N3)C1
InChIInChI=1S/C27H29N3O3S/c1-27(2,3)18-9-5-17(6-10-18)26(32)33-19-11-7-16(8-12-19)23-28-24(31)22-20-13-14-30(4)15-21(20)34-25(22)29-23/h5-12,23,29H,13-15H2,1-4H3,(H,28,31)
InChIKeyLEWTUXVHNKDUEH-UHFFFAOYSA-N
XLogP5.11
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.61
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 4-tert-butylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 4-tert-butylbenzoate?
The IUPAC name of [4-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 4-tert-butylbenzoate (CID 3760618) is [4-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 4-tert-butylbenzoate.
What is the SMILES notation for [4-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 4-tert-butylbenzoate?
The canonical SMILES for [4-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 4-tert-butylbenzoate is CN1CCc2c(sc3c2C(=O)NC(c2ccc(OC(=O)c4ccc(C(C)(C)C)cc4)cc2)N3)C1.
What is the InChIKey of [4-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 4-tert-butylbenzoate?
The InChIKey is LEWTUXVHNKDUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3S/c1-27(2,3)18-9-5-17(6-10-18)26(32)33-19-11-7-16(8-12-19)23-28-24(31)22-20-13-14-30(4)15-21(20)34-25(22)29-23/h5-12,23,29H,13-15H2,1-4H3,(H,28,31).
What are the key properties of [4-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 4-tert-butylbenzoate?
[4-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 4-tert-butylbenzoate has a molecular weight of 475.61 g/mol, XLogP of 5.11, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 4-tert-butylbenzoate is sourced from PubChem (CID 3760618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).